On 18/11/2012 11:21, David van der Spoel wrote:
> Hi,
>
> in the gaussformat.cpp file the atomic coordinates are read from either
> Input orientation:
> or
> Standard orientation:
> in practice the last occurrence of either is used. These coordinates are
> very different (rotated and translated).
>
> I would think both might be of interest however there is no mechanism to
> control which coordinates one gets. Or is there?
>
You could use an input option, e.g. -ar, to choose the less common one.
In the code:
if(pConv->IsOption("r", OBConversion::INOPTIONS))
{ ... }
else
{ ... }
Also put an entry in Description().
Chris
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